A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

Journal of Chemical Physics

Volumn 118, Issue 4, 2003, Pages 1634-1641

  Reiher, Markus ^a   Neugebauer, Johannes ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; BENZENE; CARBON NANOTUBES; EIGENVALUES AND EIGENFUNCTIONS; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; QUANTUM THEORY; RAMAN SPECTROSCOPY;

FLUOROBENZENE; MODE SELECTIVE QUANTUM CHEMICAL METHOD; SINGLE WALLED CARBON NANOTUBES; VIBRATIONAL FREQUENCIES;

MOLECULAR VIBRATIONS;

EID: 0037460258     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1523908     Document Type: Article

References (45)

1. J. R. Heath, Acc. Chem. Res. 32, 388 (1999).
2. V. Balzani, A. Credi, F. M. Raymo, and J. F. Stoddart, Angew. Chem. Int. Ed. Engl. 39, 3348 (2000).
3. J. F. Stoddart, Acc. Chem. Res. 34, 410 (2001).
4. C. N. R. Rao, G. U. Kularni, P. John Thomas, and P. P. Edwards, Chem. Eur. J. 8, 28 (2002).
5. L. Dai, A. W. H. Mau, Adv. Mater. 13, 899 (2001).
6. C. N. R. Rao, B. C. Satishkumar, A. Govindaraj, and M. Nath, Chem. Phys. Chem. 2, 78 (2001).
7. A. M. Rao, E. Richer, S. Bardow et al., Science 275, 187 (1997).
8. J. Chen, M. A. Hamon, H. Hu, Y. Chen, A. M. Rao, P. C. Eklund, and R. C. Haddon, Science 282, 95 (1998).
9. E. T. Mickelson, I. W. Chang, J. L. Zimmerman, P. J. Boul, J. Lozano, J. Liu, R. E. Smalley, R. H. Hauge, and J. L. Margrave, J. Phys. Chem. B 103, 4318 (1999).
10. S. Nagasawa, M. Yudasaka, K. Hirahara, T. Ichihashi, and S. Iijima, Chem. Phys. Lett. 328, 374 (2000).
11. L. Alvarez, A. Righi, T. Guillard, S. Rols, E. Anglaret, D. Laplaza, and J.-L. Sauvajol, Chem. Phys. Lett. 316, 186 (2000).
12. L. Alvarez, A. Righi, S. Rols, E. Anglaret, and J. L. Sauvajol, Chem. Phys. Lett. 320, 441 (2000).
13. M. A. Hamon, H. Hu, P. Bhowmik, S. Niyogi, B. Zhao, M. E. Itkis, and R. C. Haddon, Chem. Phys. Lett. 347, 8 (2001).
14. J. Neugebauer, M. Reiher, C. Kind, and B. A. Hess, J. Comput. Chem. 23, 895 (2002).
15. F. Filippone and M. Parrinello, Chem. Phys. Lett. 345, 179 (2001).
16. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
17. I. N. Levine, Molecular Spectroscopy (Wiley, New York, 1955).
18. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
19. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
20. F. Filippone, S. Meloni, and M. Parrinello, J. Chem. Phys. 115, 636 (2001).
21. W. G. Bickley, Math. Gaz. 25, 19 (1941).
22. B. Liu, Numerical Algorithms in Chemistry: Algebraic Methods, edited by C. Moler and I. Shavit (Lawrence Berkeley Laboratory LBL-8158, Livermore, CA, 1978).
23. C. W. Murray, S. C. Racine, and E. R. Davidson, J. Comput. Phys. 103, 382 (1992).
24. W. Butscher and W. J. E. Kammer, J. Comput. Phys. 20, 13 (1976).
25. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
26. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
27. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
28. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Pys. Lett. 240, 283 (1995).
29. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 97, 119, (1997).
30. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
31. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
32. D. A. Long, Raman Spectroscopy (McGraw-Hill, New York, 1977).
33. M. Reiher, J. Neugebauer, and B. A. Hess, Z. Phys. Chem. (to be published).
34. J. J. P. Stewart, Quantum Chem. Prog. Exch. 10, 86 (1990).
35. C. Kind, M. Reiher, J. Neugebauer, and B. A. Hess, SNF-a program for quantum chemical calculations of vibrational spectra; download of TURBOMOLE-compatible version: http://www.chemie.uni-erlangen.de/hess/html/downloads.html, University of Erlangen-Nürnberg, 1999-2001.
36. D. W. Scott, J. P. McCullough, W. D. Good, J. F. Messerly, R. E. Penington, T. C. Kincheloe, I. A. Hossenlopp, D. R. Douslin, and G. Waddington, J. Am. Chem. Soc. 78, 5457 (1956).
37. J. Neugebauer, and B. A. Hess, J. Chem. Phys. (submitted).
38. J. Cioslowski, N. Rao, and D. Moncrieff, J. Am. Chem. Soc. 124, 8485 (2002).
39. C. Kim, B. Kim, S. M. Lee, C. Jo, and Y. H. Lee, Phys. Rev. B 65, 165418 (2002).
40. P. J. Boul, J. Liu, E. T. Mickelson et al., Chem. Phys. Lett. 310, 367 (1999).
41. J. L. Bahr, J. Yang, D. V. Kosynkin, M. J. Bronikowski, R. E. Smalley, and J. M. Tour, J. Am. Chem. Soc. 123, 6536 (2001).
42. M. Holzinger, O. Vostrowsky, A. Hirsch, F. Hennrich, M. Kappes, R. Weiss, and F. Jellen, Angew. Chem. Int. Ed. Engl. 40, 4002 (2001).
43. A. Hirsch, Angew. Chem. Int. Ed. Engl. 41, 1853 (2002).
44. J. Neugebauer, B. A. Hess, ANF-a program for the quantum chemical calculation of anharmonic vibrational frequencies, University of Erlangen-Nürnberg, 2002.
45. D. S. Bethune, G. Meijer, W. C. Tang, H. J. Rosen, W. G. Golden, H. Seki, C. A. Brown, and M. S. de Vries, Chem. Phys. Lett. 179, 181 (1991).